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NCID-ZINC01573935

 MMsINC code: MMs02233239
Type: Neutral
Formula: C9H12N2O4
SMILES:   O(C(=O)c1n(C)c(C)c([N+](=O)[O-])c1)CC
InChI:   InChI=1/C9H12N2O4/c1-4-15-9(12)8-5-7(11(13)14)6(2)10(8)3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.68759  SlogP: 1.77762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025805  Sterimol/B1: 2.49991  Sterimol/B2: 2.51008  Sterimol/B3: 3.43862
  Sterimol/B4: 4.93006  Sterimol/L: 13.5648 
 
 Surface and Volume Properties
  Accessible surface: 411.044  Positive charged surface: 242.113  Negative charged surface: 168.931  Volume: 192.25
  Hydrophobic surface: 261.483  Hydrophilic surface: 149.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.